(2s)-2-[[(2s)-1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CED0181954)

Record Information
Version1.0
Creation Date2026-08-19 17:40:16 UTC
Update Date2026-08-19 17:40:16 UTC
Accession NumberCHEM190686
Identification
Common Name(2s)-2-[[(2s)-1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
ClassSmall Molecule
Description
(2s)-2-[[(2s)-1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C16H29N3O4 and an average molecular weight of 327.42 g/mol. It is found in or released from six recorded sources. Within the category of food, food processing, and cookware, it is associated with the treatment of hops and the preparation of malt, wort, wine, or sparkling wine. Additionally, it is found in household cleaning and consumer products, specifically other smoking requisites, as well as in electrical and electronic equipment, including television systems.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H29N3O4
Average Molecular Mass327.420 g/mol
Monoisotopic Mass327.216 g/mol
CAS Registry Number90614-49-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C16H29N3O4/c1-9(2)8-11(16(22)23)18-14(20)12-6-5-7-19(12)15(21)13(17)10(3)4/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)/t11-,12-,13-/m0/s1
InChI KeyNHXZRXLFOBFMDM-AVGNSLFASA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2482.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
537Television SystemsElectrical & Electronic EquipmentNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Xaa-Pro dipeptidase structureClick to view 3D structureXaa-Pro dipeptidaseP12955HumansPredicted (SEA)3.03612
Dipeptidyl peptidase 4 structureClick to view 3D structureDipeptidyl peptidase 4P27487HumansPredicted (SEA)20.7857
Click to view 3D structureXaa-Pro aminopeptidase 2O43895HumansPredicted (SEA)2.02408
Xaa-Pro aminopeptidase 1 structureClick to view 3D structureXaa-Pro aminopeptidase 1Q9NQW7HumansPredicted (SEA)12.3002
Dipeptidyl peptidase 8 structureClick to view 3D structureDipeptidyl peptidase 8Q6V1X1HumansPredicted (SEA)13.6236
Dipeptidyl peptidase 2 structureClick to view 3D structureDipeptidyl peptidase 2Q9UHL4HumansPredicted (SEA)10.9767
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)39.236
Click to view 3D structureXaa-Pro aminopeptidase 2Q99MA2Rattus norvegicusPredicted (SEA)11.366
Click to view 3D structureAngiotensin-converting enzymeP12822Oryctolagus cuniculusPredicted (SEA)29.3492
Click to view 3D structureAngiotensin-converting enzymeP47820Rattus norvegicusPredicted (SEA)26.3909
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)208.402
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)32.4631
Dipeptidyl peptidase 9 structureClick to view 3D structureDipeptidyl peptidase 9Q86TI2HumansPredicted (SEA)20.5522
Prolyl endopeptidase FAP structureClick to view 3D structureProlyl endopeptidase FAPQ12884HumansPredicted (SEA)18.2167
Dipeptidyl peptidase 3 structureClick to view 3D structureDipeptidyl peptidase 3Q9NY33HumansPredicted (SEA)75.4359
Click to view 3D structureIgA-specific serine endopeptidase autotransporterP09790Neisseria gonorrhoeaePredicted (SEA)9.9647
Click to view 3D structureTripeptidyl-peptidase 2Q64560Rattus norvegicusPredicted (SEA)1.01204
Neurotensin receptor type 1 structureClick to view 3D structureNeurotensin receptor type 1P30989HumansPredicted (SEA)114.828
Click to view 3D structureNeurotensin receptor type 2O95665HumansPredicted (SEA)102.372
Click to view 3D structureNeprilysinP08049Oryctolagus cuniculusPredicted (SEA)117.786
Renin structureClick to view 3D structureReninP00797HumansPredicted (SEA)141.374
Click to view 3D structureProprotein convertase subtilisin/kexin type 4Q6UW60HumansPredicted (SEA)75.2023
Click to view 3D structureProprotein convertase subtilisin/kexin type 6Q63415Rattus norvegicusPredicted (SEA)75.2023
Prolyl endopeptidase structureClick to view 3D structureProlyl endopeptidaseP48147HumansPredicted (SEA)23.744
Click to view 3D structureSuccinyl-diaminopimelate desuccinylaseP44514Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)Predicted (SEA)0.544945
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available